 | David Hernández-Castillo University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria david.hernandez.castillo@univie.ac.at |
| Publications |
Oxidation vs. Ligand Exchange in a Molecular Manganese Vanadium Oxide Water Oxidation Catalyst (submitted), (2020) 6. D. Alonso, D. Hernández-Castillo, L.E. Almagro, R. González-Alemán, D. Molero, M.Ángeles Herranz, E. Medina-Páez, J. Coro, R. Martínez-Álvarez, M. Suarez, N. Martín Diastereoselective Synthesis of Steroid-[60]Fullerene Hybrids and Theoretical Underpinning J. Org. Chem., (in press), (2020), DOI: 10.1021/acs.joc.9b03121 5. R. González-Alemán*, D. Hernández-Castillo, A. Rodríguez-Serradet, J. Caballero, E. W. Hernández-Rodríguez, L. Montero-Cabrera BitClust: Fast Geometrical Clustering of Long Molecular Dynamics Simulations J. Chem. Inf. Model., (in press), (2019), DOI: 10.1021/acs.jcim.9b00828 4. R. González-Alemán*, D. Hernández-Castillo, J. Caballero*, L. A. Montero-Cabrera Quality Threshold Clustering of Molecular Dynamics: A Word of Caution J. Chem. Inf. Model., (in press), (2019), DOI: 10.1021/acs.jcim.9b00558 3. L. Almagro, D. Hernández-Castillo, O. Ortiz, D. Alonso, A. Ruiz, J. Coro, M. Ángeles Herranz, D. Molero, R. Martínez-Álvarez, M. Suárez, N. Martín Steroid-Fullerene Hybrids from Epiandrosterone: Synthesis, Characterization and Theoretical Study Eur. J. Org. Chem. 2018, 4512-4522, (2018), DOI: 10.1002/ejoc.201800622 2. M. M. González, D. Hernández-Castillo, L. A. Montero-Cabrera, R. A. Miranda-Quintana Geometrical distortions and charge transfer in munchnöne regio-selectivity: A conceptual density functional study Int. J. Quantum Chem. 117, e25444, (2017), DOI: 10.1002/qua.25444 1. R. A. Miranda-Quintana, M. M. González, D. Hernández-Castillo, L. A. Montero-Cabrera, P. W. Ayers, C. Morell Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study J. Mol. Model. 23, 236, (2017), DOI: 10.1007/s00894-017-3382-0 |